7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

C30H31N7O4 — CID 59801987

About 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59801987) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
• PubChem CID: 59801987
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)NCC5CCN(Cc6ccccc6)CC5)c[nH]c34)cc2N1
• InChI: InChI=1S/C30H31N7O4/c38-25-17-41-24-7-6-21(12-23(24)36-25)14-33-30(40)28-27-26(34-18-35-28)22(15-31-27)29(39)32-13-19-8-10-37(11-9-19)16-20-4-2-1-3-5-20/h1-7,12,15,18-19,31H,8-11,13-14,16-17H2,(H,32,39)(H,33,40)(H,36,38)
• InChIKey: URRHUWYSJKMUOK-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

The IUPAC name of 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59801987) is 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

What is the SMILES notation for 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

The canonical SMILES for 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)NCC5CCN(Cc6ccccc6)CC5)c[nH]c34)cc2N1.

What is the InChIKey of 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

The InChIKey is URRHUWYSJKMUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c38-25-17-41-24-7-6-21(12-23(24)36-25)14-33-30(40)28-27-26(34-18-35-28)22(15-31-27)29(39)32-13-19-8-10-37(11-9-19)16-20-4-2-1-3-5-20/h1-7,12,15,18-19,31H,8-11,13-14,16-17H2,(H,32,39)(H,33,40)(H,36,38).

What are the key properties of 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide has a molecular weight of 553.62 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is sourced from PubChem (CID 59801987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).